USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 96 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 LYS NZ :NH3+ 177:sc= 0.89 (180deg=-0.00532) USER MOD Set 1.2: A 17 THR OG1 : rot -159:sc= 0.772 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 106:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 194 N PRO A 13 -7.437 5.992 3.479 1.00 0.15 N ATOM 195 CA PRO A 13 -8.038 5.941 2.117 1.00 0.16 C ATOM 196 C PRO A 13 -6.966 5.911 1.003 1.00 0.16 C ATOM 197 O PRO A 13 -7.176 6.439 -0.071 1.00 0.21 O ATOM 198 CB PRO A 13 -8.844 7.235 2.045 1.00 0.19 C ATOM 199 CG PRO A 13 -8.185 8.179 3.005 1.00 0.20 C ATOM 200 CD PRO A 13 -7.388 7.364 3.995 1.00 0.16 C ATOM 0 HA PRO A 13 -8.632 5.040 1.964 1.00 0.16 H new ATOM 0 HB2 PRO A 13 -8.842 7.641 1.034 1.00 0.19 H new ATOM 0 HB3 PRO A 13 -9.885 7.063 2.318 1.00 0.19 H new ATOM 0 HG2 PRO A 13 -7.534 8.871 2.471 1.00 0.20 H new ATOM 0 HG3 PRO A 13 -8.933 8.780 3.522 1.00 0.20 H new ATOM 0 HD2 PRO A 13 -6.361 7.723 4.067 1.00 0.16 H new ATOM 0 HD3 PRO A 13 -7.818 7.426 4.995 1.00 0.16 H new ATOM 208 N LEU A 14 -5.825 5.307 1.238 1.00 0.15 N ATOM 209 CA LEU A 14 -4.760 5.273 0.182 1.00 0.16 C ATOM 210 C LEU A 14 -3.727 4.177 0.478 1.00 0.16 C ATOM 211 O LEU A 14 -3.497 3.291 -0.326 1.00 0.19 O ATOM 212 CB LEU A 14 -4.106 6.654 0.286 1.00 0.16 C ATOM 213 CG LEU A 14 -3.595 7.143 -1.066 1.00 0.21 C ATOM 214 CD1 LEU A 14 -2.387 6.311 -1.496 1.00 0.32 C ATOM 215 CD2 LEU A 14 -4.698 7.026 -2.120 1.00 0.30 C ATOM 0 H LEU A 14 -5.585 4.838 2.111 1.00 0.15 H new ATOM 0 HA LEU A 14 -5.161 5.057 -0.808 1.00 0.16 H new ATOM 0 HB2 LEU A 14 -4.827 7.369 0.682 1.00 0.16 H new ATOM 0 HB3 LEU A 14 -3.278 6.612 0.994 1.00 0.16 H new ATOM 0 HG LEU A 14 -3.300 8.188 -0.973 1.00 0.21 H new ATOM 0 HD11 LEU A 14 -2.027 6.665 -2.462 1.00 0.32 H new ATOM 0 HD12 LEU A 14 -1.594 6.410 -0.754 1.00 0.32 H new ATOM 0 HD13 LEU A 14 -2.677 5.264 -1.579 1.00 0.32 H new ATOM 0 HD21 LEU A 14 -4.322 7.378 -3.081 1.00 0.30 H new ATOM 0 HD22 LEU A 14 -5.006 5.984 -2.210 1.00 0.30 H new ATOM 0 HD23 LEU A 14 -5.553 7.632 -1.821 1.00 0.30 H new ATOM 227 N PHE A 15 -3.102 4.234 1.625 1.00 0.16 N ATOM 228 CA PHE A 15 -2.071 3.201 1.974 1.00 0.18 C ATOM 229 C PHE A 15 -2.691 1.812 2.040 1.00 0.17 C ATOM 230 O PHE A 15 -2.160 0.881 1.485 1.00 0.19 O ATOM 231 CB PHE A 15 -1.552 3.588 3.343 1.00 0.20 C ATOM 232 CG PHE A 15 -0.089 3.948 3.252 1.00 0.30 C ATOM 233 CD1 PHE A 15 0.882 2.939 3.273 1.00 0.53 C ATOM 234 CD2 PHE A 15 0.299 5.289 3.147 1.00 0.48 C ATOM 235 CE1 PHE A 15 2.239 3.272 3.189 1.00 0.64 C ATOM 236 CE2 PHE A 15 1.656 5.622 3.064 1.00 0.59 C ATOM 237 CZ PHE A 15 2.626 4.613 3.084 1.00 0.58 C ATOM 0 H PHE A 15 -3.258 4.948 2.337 1.00 0.16 H new ATOM 0 HA PHE A 15 -1.282 3.168 1.223 1.00 0.18 H new ATOM 0 HB2 PHE A 15 -2.120 4.433 3.732 1.00 0.20 H new ATOM 0 HB3 PHE A 15 -1.690 2.762 4.041 1.00 0.20 H new ATOM 0 HD1 PHE A 15 0.584 1.904 3.354 1.00 0.53 H new ATOM 0 HD2 PHE A 15 -0.449 6.067 3.130 1.00 0.48 H new ATOM 0 HE1 PHE A 15 2.988 2.494 3.205 1.00 0.64 H new ATOM 0 HE2 PHE A 15 1.954 6.657 2.985 1.00 0.59 H new ATOM 0 HZ PHE A 15 3.673 4.869 3.018 1.00 0.58 H new ATOM 247 N LYS A 16 -3.811 1.660 2.709 1.00 0.16 N ATOM 248 CA LYS A 16 -4.459 0.307 2.789 1.00 0.17 C ATOM 249 C LYS A 16 -4.594 -0.303 1.385 1.00 0.17 C ATOM 250 O LYS A 16 -4.702 -1.501 1.225 1.00 0.19 O ATOM 251 CB LYS A 16 -5.832 0.551 3.434 1.00 0.19 C ATOM 252 CG LYS A 16 -6.942 0.622 2.370 1.00 0.20 C ATOM 253 CD LYS A 16 -6.688 1.816 1.444 1.00 0.18 C ATOM 254 CE LYS A 16 -8.007 2.434 0.988 1.00 0.23 C ATOM 255 NZ LYS A 16 -7.727 2.917 -0.403 1.00 0.24 N ATOM 0 H LYS A 16 -4.302 2.407 3.200 1.00 0.16 H new ATOM 0 HA LYS A 16 -3.871 -0.401 3.374 1.00 0.17 H new ATOM 0 HB2 LYS A 16 -6.052 -0.249 4.140 1.00 0.19 H new ATOM 0 HB3 LYS A 16 -5.810 1.481 4.003 1.00 0.19 H new ATOM 0 HG2 LYS A 16 -6.965 -0.302 1.792 1.00 0.20 H new ATOM 0 HG3 LYS A 16 -7.915 0.722 2.851 1.00 0.20 H new ATOM 0 HD2 LYS A 16 -6.090 2.565 1.963 1.00 0.18 H new ATOM 0 HD3 LYS A 16 -6.112 1.494 0.576 1.00 0.18 H new ATOM 0 HE2 LYS A 16 -8.815 1.702 1.000 1.00 0.23 H new ATOM 0 HE3 LYS A 16 -8.309 3.253 1.640 1.00 0.23 H new ATOM 0 HZ1 LYS A 16 -8.596 3.312 -0.815 1.00 0.24 H new ATOM 0 HZ2 LYS A 16 -6.992 3.652 -0.374 1.00 0.24 H new ATOM 0 HZ3 LYS A 16 -7.398 2.122 -0.987 1.00 0.24 H new ATOM 269 N THR A 17 -4.554 0.520 0.369 1.00 0.17 N ATOM 270 CA THR A 17 -4.640 0.015 -1.019 1.00 0.19 C ATOM 271 C THR A 17 -3.244 -0.420 -1.402 1.00 0.18 C ATOM 272 O THR A 17 -3.033 -1.512 -1.891 1.00 0.20 O ATOM 273 CB THR A 17 -5.113 1.204 -1.853 1.00 0.21 C ATOM 274 OG1 THR A 17 -6.538 1.273 -1.810 1.00 0.24 O ATOM 275 CG2 THR A 17 -4.631 1.023 -3.287 1.00 0.27 C ATOM 0 H THR A 17 -4.464 1.533 0.451 1.00 0.17 H new ATOM 0 HA THR A 17 -5.319 -0.826 -1.159 1.00 0.19 H new ATOM 0 HB THR A 17 -4.706 2.133 -1.454 1.00 0.21 H new ATOM 0 HG1 THR A 17 -6.864 1.792 -2.575 1.00 0.24 H new ATOM 0 HG21 THR A 17 -4.963 1.867 -3.892 1.00 0.27 H new ATOM 0 HG22 THR A 17 -3.542 0.973 -3.301 1.00 0.27 H new ATOM 0 HG23 THR A 17 -5.042 0.100 -3.695 1.00 0.27 H new ATOM 283 N LEU A 18 -2.269 0.398 -1.081 1.00 0.18 N ATOM 284 CA LEU A 18 -0.870 -0.007 -1.321 1.00 0.19 C ATOM 285 C LEU A 18 -0.632 -1.225 -0.429 1.00 0.18 C ATOM 286 O LEU A 18 0.109 -2.131 -0.761 1.00 0.20 O ATOM 287 CB LEU A 18 -0.008 1.182 -0.871 1.00 0.21 C ATOM 288 CG LEU A 18 1.472 0.896 -1.168 1.00 0.27 C ATOM 289 CD1 LEU A 18 2.039 -0.033 -0.092 1.00 0.31 C ATOM 290 CD2 LEU A 18 1.609 0.220 -2.537 1.00 0.32 C ATOM 0 H LEU A 18 -2.392 1.322 -0.666 1.00 0.18 H new ATOM 0 HA LEU A 18 -0.640 -0.258 -2.357 1.00 0.19 H new ATOM 0 HB2 LEU A 18 -0.323 2.088 -1.389 1.00 0.21 H new ATOM 0 HB3 LEU A 18 -0.146 1.360 0.195 1.00 0.21 H new ATOM 0 HG LEU A 18 2.022 1.837 -1.172 1.00 0.27 H new ATOM 0 HD11 LEU A 18 3.089 -0.236 -0.303 1.00 0.31 H new ATOM 0 HD12 LEU A 18 1.950 0.444 0.884 1.00 0.31 H new ATOM 0 HD13 LEU A 18 1.482 -0.970 -0.090 1.00 0.31 H new ATOM 0 HD21 LEU A 18 2.661 0.020 -2.741 1.00 0.32 H new ATOM 0 HD22 LEU A 18 1.055 -0.719 -2.536 1.00 0.32 H new ATOM 0 HD23 LEU A 18 1.208 0.877 -3.309 1.00 0.32 H new ATOM 302 N LEU A 19 -1.319 -1.261 0.694 1.00 0.17 N ATOM 303 CA LEU A 19 -1.193 -2.427 1.605 1.00 0.17 C ATOM 304 C LEU A 19 -1.924 -3.600 0.967 1.00 0.17 C ATOM 305 O LEU A 19 -1.390 -4.684 0.866 1.00 0.19 O ATOM 306 CB LEU A 19 -1.858 -2.030 2.917 1.00 0.18 C ATOM 307 CG LEU A 19 -1.028 -0.958 3.631 1.00 0.22 C ATOM 308 CD1 LEU A 19 -1.790 -0.456 4.857 1.00 0.25 C ATOM 309 CD2 LEU A 19 0.305 -1.557 4.081 1.00 0.30 C ATOM 0 H LEU A 19 -1.957 -0.531 1.010 1.00 0.17 H new ATOM 0 HA LEU A 19 -0.156 -2.712 1.782 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -2.862 -1.653 2.724 1.00 0.18 H new ATOM 0 HB3 LEU A 19 -1.964 -2.905 3.558 1.00 0.18 H new ATOM 0 HG LEU A 19 -0.845 -0.130 2.946 1.00 0.22 H new ATOM 0 HD11 LEU A 19 -1.200 0.307 5.365 1.00 0.25 H new ATOM 0 HD12 LEU A 19 -2.742 -0.029 4.544 1.00 0.25 H new ATOM 0 HD13 LEU A 19 -1.972 -1.287 5.538 1.00 0.25 H new ATOM 0 HD21 LEU A 19 0.894 -0.793 4.589 1.00 0.30 H new ATOM 0 HD22 LEU A 19 0.119 -2.386 4.764 1.00 0.30 H new ATOM 0 HD23 LEU A 19 0.853 -1.920 3.211 1.00 0.30 H new ATOM 321 N SER A 20 -3.126 -3.378 0.475 1.00 0.16 N ATOM 322 CA SER A 20 -3.838 -4.487 -0.220 1.00 0.17 C ATOM 323 C SER A 20 -2.948 -4.921 -1.384 1.00 0.17 C ATOM 324 O SER A 20 -2.854 -6.091 -1.724 1.00 0.17 O ATOM 325 CB SER A 20 -5.155 -3.893 -0.730 1.00 0.20 C ATOM 326 OG SER A 20 -6.117 -4.934 -0.876 1.00 0.30 O ATOM 0 H SER A 20 -3.630 -2.493 0.526 1.00 0.16 H new ATOM 0 HA SER A 20 -4.042 -5.347 0.417 1.00 0.17 H new ATOM 0 HB2 SER A 20 -5.521 -3.139 -0.033 1.00 0.20 H new ATOM 0 HB3 SER A 20 -4.996 -3.393 -1.685 1.00 0.20 H new ATOM 0 HG SER A 20 -6.961 -4.556 -1.201 1.00 0.30 H new ATOM 332 N ALA A 21 -2.251 -3.971 -1.969 1.00 0.17 N ATOM 333 CA ALA A 21 -1.326 -4.297 -3.076 1.00 0.18 C ATOM 334 C ALA A 21 -0.166 -5.121 -2.540 1.00 0.17 C ATOM 335 O ALA A 21 0.205 -6.141 -3.089 1.00 0.19 O ATOM 336 CB ALA A 21 -0.831 -2.950 -3.590 1.00 0.21 C ATOM 0 H ALA A 21 -2.292 -2.983 -1.717 1.00 0.17 H new ATOM 0 HA ALA A 21 -1.804 -4.878 -3.865 1.00 0.18 H new ATOM 0 HB1 ALA A 21 -0.137 -3.108 -4.416 1.00 0.21 H new ATOM 0 HB2 ALA A 21 -1.679 -2.359 -3.936 1.00 0.21 H new ATOM 0 HB3 ALA A 21 -0.322 -2.418 -2.786 1.00 0.21 H new ATOM 342 N VAL A 22 0.388 -4.685 -1.452 1.00 0.17 N ATOM 343 CA VAL A 22 1.517 -5.423 -0.831 1.00 0.18 C ATOM 344 C VAL A 22 1.018 -6.744 -0.262 1.00 0.16 C ATOM 345 O VAL A 22 1.657 -7.766 -0.392 1.00 0.18 O ATOM 346 CB VAL A 22 1.989 -4.480 0.257 1.00 0.21 C ATOM 347 CG1 VAL A 22 1.634 -5.030 1.646 1.00 0.24 C ATOM 348 CG2 VAL A 22 3.497 -4.311 0.133 1.00 0.28 C ATOM 0 H VAL A 22 0.105 -3.838 -0.959 1.00 0.17 H new ATOM 0 HA VAL A 22 2.317 -5.682 -1.525 1.00 0.18 H new ATOM 0 HB VAL A 22 1.493 -3.516 0.141 1.00 0.21 H new ATOM 0 HG11 VAL A 22 1.982 -4.337 2.412 1.00 0.24 H new ATOM 0 HG12 VAL A 22 0.553 -5.146 1.726 1.00 0.24 H new ATOM 0 HG13 VAL A 22 2.114 -5.998 1.788 1.00 0.24 H new ATOM 0 HG21 VAL A 22 3.852 -3.634 0.910 1.00 0.28 H new ATOM 0 HG22 VAL A 22 3.982 -5.280 0.246 1.00 0.28 H new ATOM 0 HG23 VAL A 22 3.737 -3.897 -0.846 1.00 0.28 H new ATOM 358 N GLY A 23 -0.144 -6.733 0.331 1.00 0.16 N ATOM 359 CA GLY A 23 -0.717 -7.999 0.873 1.00 0.16 C ATOM 360 C GLY A 23 -0.852 -8.977 -0.291 1.00 0.14 C ATOM 361 O GLY A 23 -0.855 -10.173 -0.121 1.00 0.15 O ATOM 0 H GLY A 23 -0.722 -5.903 0.464 1.00 0.16 H new ATOM 0 HA2 GLY A 23 -0.070 -8.412 1.647 1.00 0.16 H new ATOM 0 HA3 GLY A 23 -1.688 -7.814 1.333 1.00 0.16 H new ATOM 365 N SER A 24 -0.924 -8.458 -1.485 1.00 0.14 N ATOM 366 CA SER A 24 -1.027 -9.338 -2.691 1.00 0.14 C ATOM 367 C SER A 24 0.368 -9.568 -3.292 1.00 0.14 C ATOM 368 O SER A 24 0.618 -10.557 -3.947 1.00 0.15 O ATOM 369 CB SER A 24 -1.910 -8.563 -3.676 1.00 0.18 C ATOM 370 OG SER A 24 -3.129 -8.192 -3.036 1.00 0.19 O ATOM 0 H SER A 24 -0.916 -7.457 -1.682 1.00 0.14 H new ATOM 0 HA SER A 24 -1.443 -10.317 -2.455 1.00 0.14 H new ATOM 0 HB2 SER A 24 -1.387 -7.674 -4.027 1.00 0.18 H new ATOM 0 HB3 SER A 24 -2.120 -9.176 -4.552 1.00 0.18 H new ATOM 0 HG SER A 24 -3.112 -7.234 -2.831 1.00 0.19 H new